Αποτελέσματα αναζήτησης - "ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ"

1

Academic Journal

How does a biopolymer (protein) fold into a unique 3D structure? ; Как биополимер (белок) сворачивается в уникальную 3D-структуру?

Συγγραφείς: K. V. Shaitan, К. В. Шайтан

Συνεισφορές: The research was supported by the Russian Science Foundation, project number 19-74-30003., Работа поддержана Российским научным фондом (грант 19-74-30003). Исследования проведены без использования животных и без привлечения людей в качестве испытуемых.

Πηγή: Vestnik Moskovskogo universiteta. Seriya 16. Biologiya; Том 78, № 3S (2023); 9-12 ; Вестник Московского университета. Серия 16. Биология; Том 78, № 3S (2023); 9-12 ; 0137-0952

Θεματικοί όροι: поверхность потенциальной энергии, 3D structures, hidden symmetries in biopolymers, dynamic effects of viscosity, denaturation temperature, potential energy surface, 3D-структуры, скрытые симметрии в биополимерах, динамические эффекты вязкости, температура денатурации

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Relation: https://vestnik-bio-msu.elpub.ru/jour/article/view/1266/637; Dill K.A., MacCallum J.L. The protein-folding problem, 50 years on. Science. 2012;338 (6110):1042–1046.; Anfinsen C.B. Principles that govern the folding of protein chains. Science. 1973;181(4096):223–230.; Levinthal C. Are there pathways for protein folding? J. Chim. Phys. 1968;65(1):44–45.; Onuchic J.N., Wolynes P.G. Theory of protein folding. Curr. Opin. Struct. Biol. 2004;14(1):70–75.; Sali A., Shakhnovitch E., Karplus M. How does a protein fold? Nature. 1994;369(6477):248–251.; Finkelstein A.V., Bogatyreva N.S., Ivankov D.N., Garbuzynskiy S.O. Protein folding problem: enigma, paradox, solution. Biophys. Rev. 2022;14(6);1255–1272.; Шайтан К.В., Попеленский Ф.Ю., Армеев Г.А. Корреляция конформационных движений при формировании вторичной структуры полипептидов в вязкой среде. Биофизика. 2017;62(3):443–451.; Эрендженова А.А., Армеев Г.А., Шайтан К.В. Влияние вязкости среды на молекулярную динамику формирования вторичной структуры полипептидов (AlaGly)25 и (AlaGly)75. Биофизика. 2020;65(5):860–864.; Шайтан К.В. Вариационные принципы в механике конформационных движений макромолекул в вязкой среде. Биофизика. 2018;63(1):5–15.; Шайтан К.В. Почему белок сворачивается в уникальную 3D-структуру. И не только это. Хим. физ. 2023;42(6):40–62.; Зорич В.А. Геометрия и вероятность. Теория вер. примен. 2017;62(2):292–310.; Шайтан К.В., Ложников М.А., Кобельков Г.М. Динамика формирования коллективных конформационных степеней свободы при фолдинге макромолекулярной цепи в вязкой среде. Биофизика. 2017;62(2):249–257.; Wales D.J. Energy Landscapes. Cambridge: Univ. Press; 2003. 681 pp.; Фоменко А.Т. Дифференциальная геометрия и топология. Дополнительные главы. Ижевск: Изд. Удмурдского университета; 1999. 252 pp.; Зигмунд А. Тригонометрические ряды. Т. 2. М.: Мир; 1965. 537с.; Шайтан К.В. Строение энергетических ландшафтов макромолекул, формирующих уникальную пространственную структуру. Биофизика. 2018;63(4):629–642.; Milnor J. Morse Theory. Princeton University Press; 1963. 153 pp.; Шайтан К.В. Эффекты скрытой симметрии в динамике линейных полимеров и биополимеров. Биофизика. 2022;66(3):492–515.; Шайтан К.В. О ландшафтах свободной энергии для макромолекул, формирующих уникальную пространственную структуру. Биофизика. 2018;63(5):850–858.

Διαθεσιμότητα: https://vestnik-bio-msu.elpub.ru/jour/article/view/1266
https://doi.org/10.55959/MSU0137-0952-16-78-3S-2

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2

Academic Journal

Модифицированный генетический алгоритм повышенной сходимости для аппроксимации поверхности потенциальной энергии молекул ; Modified high convergence genetic algorithm for approximation of molecular potential energy surface

Συγγραφείς: Третьяков, Аким Константинович, Кистенев, Юрий Владимирович

Πηγή: Известия высших учебных заведений. Физика. 2025. Т. 68, № 6. С. 95-103

Θεματικοί όροι: поверхность потенциальной энергии, машинное обучение, генетические алгоритмы, алгоритмы оптимизации, итерационные алгоритмы

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Relation: http_0026-80960. Известия высших учебных заведений. Физика; koha:001268980; https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001268980

Διαθεσιμότητα: https://doi.org/10.17223/00213411/68/6/12
https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001268980

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3

Academic Journal

Возбуждение вращательных уровней энергии молекулы озона O3 при столкновениях с атомами благородных газов (Ar и He)

Πηγή: Известия высших учебных заведений. Физика. 2021. Т. 64, № 7. С. 162-170

Θεματικοί όροι: озон, поверхность потенциальной энергии, ab initio, гелий, аргон, столкновительная динамика, сечения рассеяния, скоростные коэффициенты, вращательные уровни энергии

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Σύνδεσμος πρόσβασης: http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000721129

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4

Academic Journal

Сравнительный анализ потенциалов взаимодействия молекулы озона с атомами благородных газов: комплексы O3-Ar и O3-He

Πηγή: Известия высших учебных заведений. Физика. 2020. Т. 63, № 4. С. 69-76

Θεματικοί όροι: озон, поверхность потенциальной энергии, гелий, аналитические модели, аргон, столкновительные процессы, энергия взаимодействия

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Σύνδεσμος πρόσβασης: http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000720739

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5

Academic Journal

High-level ab initio study of disulfur monoxide: Ground state potential energy surface and band origins for six isotopic species

Συγγραφείς: Egorov, Oleg, Rey, Michael, Kochanov, Roman, Nikitin, Andrei, Tyuterev, Vladimir

Συνεισφορές: Rey, Michael, Tomsk State University Tomsk, Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS)

Πηγή: Chemical physics letters. 2023. Vol. 811. P. 140216 (1-7)

Θεματικοί όροι: [PHYS]Physics [physics], основное состояние, поверхность потенциальной энергии, ab initio, 7. Clean energy, 01 natural sciences, [PHYS] Physics [physics], изотопные разновидности, disulfur monoxide, band origins, оксид серы, 0103 physical sciences, ground state, disulfur monoxide ground state ab initio potential energy surface band origins, potential energy surface

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Σύνδεσμος πρόσβασης: https://hal.science/hal-04283830v1/document
https://doi.org/10.1016/j.cplett.2022.140216
https://hal.science/hal-04283830v1
https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:001010899

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Συνδεδεμένο Πλήρες Κείμενο

6

Academic Journal

Ro-vibrational levels and their (e-f) splitting of acetylene molecule calculated from new potential energy surfaces

Συγγραφείς: Andrei V. Nikitin, Alexander E. Protasevich, Alena A. Rodina, Michael Rey, Attila Tajti, Vladimir G. Tyuterev

Συνεισφορές: V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Eötvös Loránd University (ELTE), Tomsk State University Tomsk

Πηγή: Journal of Quantitative Spectroscopy and Radiative Transfer. 2022. Vol. 292. P. 108349 (1-20)

Θεματικοί όροι: поверхность потенциальной энергии, vibrational energy levels, 02 engineering and technology, kinetic energy operator, 01 natural sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, уровни вибрационной энергии, acetylene, 0103 physical sciences, ацетилен, операторы кинетической энергии, 0210 nano-technology, potential energy surface

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Συνδεδεμένο Πλήρες Κείμενο

7

Academic Journal

STRUCTURAL DYNAMICS OF FREE MOLECULES AND CONDENSED STATE OF MATTER. Part II. TRANSIENT STRUCTURES IN CHEMICAL REACTIONS ; СТРУКТУРНАЯ ДИНАМИКА СВОБОДНЫХ МОЛЕКУЛ И КОНДЕНСИРОВАННОГО СОСТОЯНИЯ ВЕЩЕСТВА. Часть II. ПЕРЕХОДНЫЕ СТРУКТУРЫ В ХИМИЧЕСКИХ РЕАКЦИЯХ

Συγγραφείς: A. A. Ischenko, Y. I. Tarasov, L. Schäfer, А. А. Ищенко, Ю. И. Тарасов, Л. Шефер

Πηγή: Fine Chemical Technologies; Vol 12, No 4 (2017); 5-35 ; Тонкие химические технологии; Vol 12, No 4 (2017); 5-35 ; 2686-7575 ; 2410-6593 ; 10.32362/2410-6593-2017-12-4

Θεματικοί όροι: сверхбыстрая спектроскопия, chemical reaction dynamics, conical intersections, coherent nuclear dynamics, adiabatic potential energy surface, time-resolved electron diffraction, time-resolved X-ray liquidography, ultrafast spectroscopy, pump-probe experiments, динамика химической реакции, конические пересечения, когерентная ядерная динамика, поверхность потенциальной энергии, дифракция электронов с временным разрешением, временная релаксация, сверхбыстрая дифракция рентгеновского излучения

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Vibrational levels of formaldehyde: Calculations from new high precision potential energy surfaces and comparison with experimental band origins

Συγγραφείς: Alexander E. Protasevich, Andrei Nikitin, Attila Tajti, Vladimir G. Tyuterev, Alena A. Rodina, Michael Rey

Συνεισφορές: Rey, Michael, V.E. Zuev Institute of Atmospheric Optics (IAO), Siberian Branch of the Russian Academy of Sciences (SB RAS), Groupe de spectrométrie moléculaire et atmosphérique (GSMA), Université de Reims Champagne-Ardenne (URCA)-Centre National de la Recherche Scientifique (CNRS), Eötvös Loránd University (ELTE), Laboratory of Quantum Mechanics of Molecules and Radiative Processes, Tomsk State University Tomsk

Πηγή: Journal of Quantitative Spectroscopy and Radiative Transfer. 2021. Vol. 260. P. 107478 (1-13)

Θεματικοί όροι: поверхность потенциальной энергии, vibrational energy levels, 02 engineering and technology, kinetic energy operator, 7. Clean energy, 01 natural sciences, оператор кинетической энергии, вибрационная энергия, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, формальдегид, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, 0103 physical sciences, formaldehyde, 0210 nano-technology, potential energy surface

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Σύνδεσμος πρόσβασης: https://hal.archives-ouvertes.fr/hal-03442408/file/COH2_PES_2020_.pdf
https://hal.science/hal-03442408v1
https://doi.org/10.1016/j.jqsrt.2020.107478
https://hal.science/hal-03442408v1/document
http://ui.adsabs.harvard.edu/abs/2021JQSRT.26007478N/abstract
https://hal.univ-reims.fr/hal-03442408v1
https://www.sciencedirect.com/science/article/pii/S0022407320310062
https://hal.archives-ouvertes.fr/hal-03442408/document
https://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000896417

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11

Academic Journal

ВНУТРИМОЛЕКУЛЯРНЫЕ МЕХАНИЗМЫ КЕТО-ЕНОЛЬНОЙ ТАУТОМЕРИИ В ЦИКЛИЧЕСКИХ β,β′-ТРИКЕТОНАХ

Συγγραφείς: БЕРДЫШЕВ Д.В.

Θεματικοί όροι: ВОДОРОДНАЯ СВЯЗЬ, ТАУТОМЕРИЯ, β, β′-ТРИКЕТОНЫ, ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ, β′-TRIKETONES

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Διαθεσιμότητα: http://cyberleninka.ru/article/n/vnutrimolekulyarnye-mehanizmy-keto-enolnoy-tautomerii-v-tsiklicheskih-triketonah
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12

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AB INITIO РАСЧЕТ КОЛЕБАТЕЛЬНО-ВРАЩАТЕЛЬНЫХ УРОВНЕЙ ЭНЕРГИИ МОЛЕКУЛЫ ВОДЫ С ТОЧНОСТЬЮ, БЛИЗКОЙ К ЭКСПЕРИМЕНТАЛЬНОЙ

Συγγραφείς: Кюберис, А., Зобов, Н., Полянский, О.

Θεματικοί όροι: ТЕОРЕТИЧЕСКАЯ МОЛЕКУЛЯРНАЯ СПЕКТРОСКОПИЯ,ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ,AB INITIO МЕТОДЫ

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Διαθεσιμότητα: http://cyberleninka.ru/article/n/ab-initio-raschet-kolebatelno-vraschatelnyh-urovney-energii-molekuly-vody-s-tochnostyu-blizkoy-k-eksperimentalnoy
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13

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Квантовохимические модели катализируемых системой koh/dmso взаимодействий ацетона с фенилацетиленом

Συγγραφείς: Орел, Владимир, Кобычев, Владимир

Θεματικοί όροι: ФЕНИЛАЦЕТИЛЕН, АЦЕТОН, ВИНИЛИРОВАНИЕ, ЭТИНИЛИРОВАНИЕ, СУПЕРОСНОВНОЕ ОКРУЖЕНИЕ, ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ, КВАНТОВОХИМИЧЕСКИЕ РАСЧЕТЫ, PHENYLACETYLENE (ETHYNYLBENZENE)

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Διαθεσιμότητα: http://cyberleninka.ru/article/n/kvantovohimicheskie-modeli-kataliziruemyh-sistemoy-koh-dmso-vzaimodeystviy-atsetona-s-fenilatsetilenom
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14

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КОНФОРМАЦИОННЫЙ И ИЗОМЕРНЫЙ АНАЛИЗ АМИДОВ ПИРИДИНКАРБОНОВЫХ КИСЛОТ

Συγγραφείς: Затрудина, Римма, Корнаухова, Мария

Θεματικοί όροι: ПИРИДИНКАРБОНОВЫЕ КИСЛОТЫ, КОНФОРМАЦИОННЫЙ АНАЛИЗ, КВАНТОВО-МЕХАНИЧЕСКИЕ РАСЧЕТЫ, ПОЛУЭМПИРИЧЕСКИЕ МЕТОДЫ, ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ

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Διαθεσιμότητα: http://cyberleninka.ru/article/n/konformatsionnyy-i-izomernyy-analiz-amidov-piridinkarbonovyh-kislot
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15

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Theoretical study of activation barriers for the stepwise dehydrogenation reactions of ammine magnesium borohydride and alumohydride complexes ; Теоретическое исследование элементарных реакций дегидрирования амминоборатных и амминоаланатных комплексов магния

Συγγραφείς: A. A. Mikhaylin, O. P. Charkin, N. M. Klimenko, А. А. Михайлин, Н. М. Клименко, О. П. Чаркин

Πηγή: Fine Chemical Technologies; Vol 6, No 6 (2011); 43-48 ; Тонкие химические технологии; Vol 6, No 6 (2011); 43-48 ; 2686-7575 ; 2410-6593

Θεματικοί όροι: водородная энергетика, CCSD(T), potential energy surfaces, alumohydrides, borohydrides, dehydration, hydrogen fuel, hydrogen energetics, поверхность потенциальной энергии, алюмогидриды, боргидриды, дегидрирование, водородное топливо

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Relation: https://www.finechem-mirea.ru/jour/article/view/1185/1231; Михайлин А.А., Чаркин О.П., Клименко Н.М. Теоретическое исследование активационных барьеров элементарных реакций ступенчатого дегидрирования молекул комплексных алюмогидридов легких металлов // Вестник МИТХТ. 2011. Т. 6. № 3. С. 77-81.; Михайлин А.А., Чаркин О.П., Клименко Н.М. Теоретическое исследование активационных барьеров элементарных реакций ступенчатого дегидрирования молекулы тетрааланата титана // Вестник МИТХТ. 2011. Т. 6. № 5. С. 135-139.; Soloveichik G., Jae-Hyuk H., Peter W., Yan Gao Stephens, Andrus M., Zhao J.-C. Ammine magnesium borohydride complex as a new material for hydrogen storage: Structure and properties of Mg(BH4)22NH3 // J. Inorg. Chem. 2008. V. 47. P. 4290-4298.; Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A., Jr., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X. Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., Pople J.A.Gaussian 03, Revision C.01 - Gaussian, Inc., Wallingford CT, 2004.; Becke A.D. Density-functional thermochemistry. III. The role of exact exchange // J. Chem. Phys. 1993. V. 98. P. 5648-5652.; Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density // Phys. Rev. 1988. V. B37. P. 785-789.; Shavitt I., Bartlett R.J. Many-body methods in chemistry and physics: MBPT and coupled-cluster theory. - Cambridge: Cambridge University Press, 2009. 552 p.; Kar T., Sheiner S. Comparison between hydrogen and dihydrogen bonds among H3BNH3, H2BNH2, and NH3 // J. Chem. Phys. 2003. V. 119. P. 1473-1482.; Чаркин О.П. Теоретическое исследование тетрагидроборатов легких металлов // Журн. неорган. химии. 2007. Т. 52. С. 1856-1867.; Чаркин О.П. Теоретическое исследование тетрагидроаланатов легких металлов // Журн. неорган. химии. 2007. Т. 52. С. 2039-2051.

Διαθεσιμότητα: https://www.finechem-mirea.ru/jour/article/view/1185

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16

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ВЛИЯНИЕ СТРУКТУРЫ РЕАКЦИОННОГО СЛОЯ НА МЕХАНИЗМ ОКИСЛЕНИЯ ТИОСУЛЬФАТ-АНИОНА ЙОДОМ

Συγγραφείς: Назмутдинов, Р., Зинкичева, Т., Сайфутдинов, А., Половняк, В.

Θεματικοί όροι: ЙОД, ТИОСУЛЬФАТ, КОНСТАНТА СКОРОСТИ, ПОВЕРХНОСТЬ ПОТЕНЦИАЛЬНОЙ ЭНЕРГИИ, МЕЖФАЗНАЯ ГРАНИЦА ВОДА/ОКТАН, ПЕРЕНОС ЗАРЯДА, ТЕОРИЯ МАРКУСА, WATER/OCTANE INTERFACE

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Διαθεσιμότητα: http://cyberleninka.ru/article/n/vliyanie-struktury-reaktsionnogo-sloya-na-mehanizm-okisleniya-tiosulfat-aniona-yodom
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17

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A new ab initio potential energy surface for the collisional excitation of N2H+ by H2

Συγγραφείς: N. Feautrier, Christian Balança, A. Spielfiedel, María Luisa Senent, Yohann Scribano, Yulia N. Kalugina, François Lique

Συνεισφορές: Centre National de la Recherche Scientifique (France), Agence Nationale de la Recherche (France), Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72], Clementin, Nicolas, Laboratoire d'Etude du Rayonnement et de la Matière en Astrophysique (LERMA), École normale supérieure - Paris (ENS-PSL), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Centre National de la Recherche Scientifique (CNRS)-Université Paris Sciences et Lettres (PSL)-Centre National de la Recherche Scientifique (CNRS)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Centre National de la Recherche Scientifique (CNRS), Departamento de Quımica y Fisica Teoricas Madrid, Instituto de Estructura de la Materia (IEM), Consejo Superior de Investigaciones Cientificas España = Spanish National Research Council Spain (CSIC)-Consejo Superior de Investigaciones Cientificas España = Spanish National Research Council Spain (CSIC), Laboratoire Ondes et Milieux Complexes (LOMC), Université Le Havre Normandie (ULH), Normandie Université (NU)-Normandie Université (NU)-Centre National de la Recherche Scientifique (CNRS), Laboratoire Univers et Particules de Montpellier (LUPM), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS)

Πηγή: Digital.CSIC. Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)
instname
Journal of chemical physics. 2015. Vol. 143, № 2. P. 024301-1-024301-10

Θεματικοί όροι: 2. Zero hunger, поверхность потенциальной энергии, Angular momentum, ab initio расчеты, 01 natural sciences, [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], потенциальная энергия, Potential energy surfaces, 0103 physical sciences, Basis sets, Anisotropy, Ab initio calculations, [PHYS.ASTR]Physics [physics]/Astrophysics [astro-ph], [PHYS.ASTR] Physics [physics]/Astrophysics [astro-ph], [PHYS.QPHY] Physics [physics]/Quantum Physics [quant-ph]